USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot -154:sc= -1.16 USER MOD Set 1.2: A 15 CYS SG : rot -132:sc= -3.44 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.78 K(o=-9,f=-14) USER MOD Set 1.4: A 32 ASN : amide:sc= -2.63 K(o=-9,f=-12!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= 0.0312 K(o=-9,f=-11) USER MOD Single : A 10 TYR OH : rot -91:sc= 0.256 USER MOD Single : A 11 SER OG : rot 8:sc= 0.111 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -107:sc= -0.802 (180deg=-1.38) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -1.609 -8.158 -4.060 1.00 0.00 N ATOM 102 CA TYR A 10 -0.975 -6.902 -3.677 1.00 0.00 C ATOM 103 C TYR A 10 0.144 -7.142 -2.668 1.00 0.00 C ATOM 104 O TYR A 10 -0.111 -7.447 -1.503 1.00 0.00 O ATOM 105 CB TYR A 10 -2.010 -5.942 -3.089 1.00 0.00 C ATOM 106 CG TYR A 10 -3.171 -5.662 -4.016 1.00 0.00 C ATOM 107 CD1 TYR A 10 -2.982 -4.983 -5.214 1.00 0.00 C ATOM 108 CD2 TYR A 10 -4.458 -6.077 -3.695 1.00 0.00 C ATOM 109 CE1 TYR A 10 -4.040 -4.724 -6.063 1.00 0.00 C ATOM 110 CE2 TYR A 10 -5.522 -5.823 -4.539 1.00 0.00 C ATOM 111 CZ TYR A 10 -5.308 -5.147 -5.722 1.00 0.00 C ATOM 112 OH TYR A 10 -6.364 -4.892 -6.566 1.00 0.00 O ATOM 0 HA TYR A 10 -0.543 -6.455 -4.572 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.392 -6.359 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.520 -5.001 -2.839 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.990 -4.652 -5.486 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.629 -6.607 -2.770 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.876 -4.193 -6.989 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.516 -6.152 -4.274 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.779 -4.039 -6.322 1.00 0.00 H new ATOM 122 N SER A 11 1.384 -7.002 -3.124 1.00 0.00 N ATOM 123 CA SER A 11 2.543 -7.206 -2.263 1.00 0.00 C ATOM 124 C SER A 11 3.564 -6.089 -2.452 1.00 0.00 C ATOM 125 O SER A 11 3.858 -5.684 -3.577 1.00 0.00 O ATOM 126 CB SER A 11 3.192 -8.560 -2.558 1.00 0.00 C ATOM 127 OG SER A 11 3.995 -8.989 -1.472 1.00 0.00 O ATOM 0 H SER A 11 1.612 -6.748 -4.085 1.00 0.00 H new ATOM 0 HA SER A 11 2.202 -7.192 -1.228 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.418 -9.302 -2.757 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.802 -8.486 -3.458 1.00 0.00 H new ATOM 0 HG SER A 11 3.862 -8.388 -0.710 1.00 0.00 H new ATOM 133 N CYS A 12 4.102 -5.593 -1.343 1.00 0.00 N ATOM 134 CA CYS A 12 5.089 -4.522 -1.383 1.00 0.00 C ATOM 135 C CYS A 12 6.419 -5.028 -1.935 1.00 0.00 C ATOM 136 O CYS A 12 7.056 -5.917 -1.369 1.00 0.00 O ATOM 137 CB CYS A 12 5.295 -3.936 0.015 1.00 0.00 C ATOM 138 SG CYS A 12 6.186 -2.347 0.032 1.00 0.00 S ATOM 0 H CYS A 12 3.870 -5.917 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 12 4.714 -3.741 -2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.322 -3.800 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.845 -4.655 0.621 1.00 0.00 H new ATOM 0 HG CYS A 12 6.790 -2.201 1.174 1.00 0.00 H new ATOM 143 N PRO A 13 6.849 -4.450 -3.066 1.00 0.00 N ATOM 144 CA PRO A 13 8.107 -4.826 -3.719 1.00 0.00 C ATOM 145 C PRO A 13 9.328 -4.391 -2.917 1.00 0.00 C ATOM 146 O PRO A 13 10.465 -4.566 -3.355 1.00 0.00 O ATOM 147 CB PRO A 13 8.050 -4.079 -5.054 1.00 0.00 C ATOM 148 CG PRO A 13 7.156 -2.915 -4.799 1.00 0.00 C ATOM 149 CD PRO A 13 6.141 -3.384 -3.795 1.00 0.00 C ATOM 0 HA PRO A 13 8.206 -5.907 -3.823 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.042 -3.755 -5.369 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.656 -4.715 -5.847 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.721 -2.066 -4.415 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.672 -2.586 -5.719 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.833 -2.578 -3.129 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.240 -3.759 -4.280 1.00 0.00 H new ATOM 157 N VAL A 14 9.087 -3.824 -1.739 1.00 0.00 N ATOM 158 CA VAL A 14 10.168 -3.366 -0.874 1.00 0.00 C ATOM 159 C VAL A 14 10.370 -4.314 0.302 1.00 0.00 C ATOM 160 O VAL A 14 11.459 -4.854 0.499 1.00 0.00 O ATOM 161 CB VAL A 14 9.894 -1.949 -0.337 1.00 0.00 C ATOM 162 CG1 VAL A 14 11.015 -1.503 0.589 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.720 -0.968 -1.487 1.00 0.00 C ATOM 0 H VAL A 14 8.152 -3.671 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 14 11.073 -3.348 -1.481 1.00 0.00 H new ATOM 0 HB VAL A 14 8.967 -1.970 0.237 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.804 -0.500 0.959 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.088 -2.192 1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.958 -1.497 0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.527 0.028 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.628 -0.949 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.880 -1.280 -2.107 1.00 0.00 H new ATOM 173 N CYS A 15 9.313 -4.513 1.083 1.00 0.00 N ATOM 174 CA CYS A 15 9.372 -5.396 2.242 1.00 0.00 C ATOM 175 C CYS A 15 8.826 -6.779 1.900 1.00 0.00 C ATOM 176 O CYS A 15 9.024 -7.736 2.647 1.00 0.00 O ATOM 177 CB CYS A 15 8.583 -4.796 3.407 1.00 0.00 C ATOM 178 SG CYS A 15 6.869 -4.342 2.988 1.00 0.00 S ATOM 0 H CYS A 15 8.404 -4.074 0.934 1.00 0.00 H new ATOM 0 HA CYS A 15 10.416 -5.500 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.567 -5.512 4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.105 -3.909 3.767 1.00 0.00 H new ATOM 0 HG CYS A 15 6.623 -3.138 3.412 1.00 0.00 H new ATOM 183 N GLU A 16 8.137 -6.874 0.767 1.00 0.00 N ATOM 184 CA GLU A 16 7.562 -8.139 0.327 1.00 0.00 C ATOM 185 C GLU A 16 6.462 -8.598 1.282 1.00 0.00 C ATOM 186 O GLU A 16 6.448 -9.746 1.725 1.00 0.00 O ATOM 187 CB GLU A 16 8.648 -9.213 0.230 1.00 0.00 C ATOM 188 CG GLU A 16 9.819 -8.815 -0.653 1.00 0.00 C ATOM 189 CD GLU A 16 11.112 -9.497 -0.249 1.00 0.00 C ATOM 190 OE1 GLU A 16 11.133 -10.744 -0.194 1.00 0.00 O ATOM 191 OE2 GLU A 16 12.102 -8.782 0.012 1.00 0.00 O ATOM 0 H GLU A 16 7.964 -6.090 0.138 1.00 0.00 H new ATOM 0 HA GLU A 16 7.124 -7.986 -0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.018 -9.436 1.231 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.206 -10.131 -0.158 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.589 -9.064 -1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.953 -7.734 -0.607 1.00 0.00 H new ATOM 198 N LYS A 17 5.543 -7.691 1.595 1.00 0.00 N ATOM 199 CA LYS A 17 4.439 -8.000 2.495 1.00 0.00 C ATOM 200 C LYS A 17 3.104 -7.943 1.759 1.00 0.00 C ATOM 201 O LYS A 17 2.927 -7.149 0.835 1.00 0.00 O ATOM 202 CB LYS A 17 4.426 -7.023 3.673 1.00 0.00 C ATOM 203 CG LYS A 17 5.246 -7.492 4.862 1.00 0.00 C ATOM 204 CD LYS A 17 6.686 -7.015 4.770 1.00 0.00 C ATOM 205 CE LYS A 17 7.597 -7.810 5.692 1.00 0.00 C ATOM 206 NZ LYS A 17 7.306 -7.539 7.127 1.00 0.00 N ATOM 0 H LYS A 17 5.541 -6.735 1.238 1.00 0.00 H new ATOM 0 HA LYS A 17 4.583 -9.013 2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.807 -6.058 3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.396 -6.866 3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.797 -7.121 5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.225 -8.581 4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.036 -7.108 3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.737 -5.958 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.477 -8.875 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.637 -7.561 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.948 -8.100 7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.445 -6.527 7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.322 -7.800 7.337 1.00 0.00 H new ATOM 220 N SER A 18 2.167 -8.788 2.176 1.00 0.00 N ATOM 221 CA SER A 18 0.849 -8.835 1.554 1.00 0.00 C ATOM 222 C SER A 18 -0.172 -8.065 2.386 1.00 0.00 C ATOM 223 O SER A 18 -0.037 -7.949 3.604 1.00 0.00 O ATOM 224 CB SER A 18 0.394 -10.286 1.383 1.00 0.00 C ATOM 225 OG SER A 18 -0.732 -10.370 0.526 1.00 0.00 O ATOM 0 H SER A 18 2.296 -9.449 2.942 1.00 0.00 H new ATOM 0 HA SER A 18 0.921 -8.366 0.573 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.211 -10.881 0.975 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.147 -10.710 2.356 1.00 0.00 H new ATOM 0 HG SER A 18 -1.002 -11.307 0.432 1.00 0.00 H new ATOM 231 N PHE A 19 -1.195 -7.540 1.719 1.00 0.00 N ATOM 232 CA PHE A 19 -2.239 -6.779 2.395 1.00 0.00 C ATOM 233 C PHE A 19 -3.622 -7.208 1.914 1.00 0.00 C ATOM 234 O PHE A 19 -3.755 -7.881 0.892 1.00 0.00 O ATOM 235 CB PHE A 19 -2.045 -5.281 2.154 1.00 0.00 C ATOM 236 CG PHE A 19 -0.796 -4.730 2.780 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.453 -5.170 2.370 1.00 0.00 C ATOM 238 CD2 PHE A 19 -0.869 -3.771 3.778 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.604 -4.665 2.945 1.00 0.00 C ATOM 240 CE2 PHE A 19 0.278 -3.263 4.357 1.00 0.00 C ATOM 241 CZ PHE A 19 1.516 -3.709 3.939 1.00 0.00 C ATOM 0 H PHE A 19 -1.323 -7.628 0.711 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.166 -6.980 3.464 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.016 -5.095 1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.907 -4.743 2.548 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.528 -5.916 1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.835 -3.416 4.107 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.571 -5.017 2.618 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.206 -2.518 5.136 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.414 -3.311 4.388 1.00 0.00 H new ATOM 251 N SER A 20 -4.650 -6.813 2.659 1.00 0.00 N ATOM 252 CA SER A 20 -6.023 -7.160 2.312 1.00 0.00 C ATOM 253 C SER A 20 -6.667 -6.057 1.477 1.00 0.00 C ATOM 254 O SER A 20 -7.351 -6.331 0.491 1.00 0.00 O ATOM 255 CB SER A 20 -6.846 -7.402 3.579 1.00 0.00 C ATOM 256 OG SER A 20 -6.283 -8.441 4.361 1.00 0.00 O ATOM 0 H SER A 20 -4.558 -6.253 3.506 1.00 0.00 H new ATOM 0 HA SER A 20 -6.002 -8.075 1.720 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.893 -6.485 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.870 -7.660 3.308 1.00 0.00 H new ATOM 0 HG SER A 20 -6.826 -8.576 5.166 1.00 0.00 H new ATOM 262 N GLU A 21 -6.443 -4.811 1.880 1.00 0.00 N ATOM 263 CA GLU A 21 -7.002 -3.667 1.169 1.00 0.00 C ATOM 264 C GLU A 21 -5.917 -2.923 0.396 1.00 0.00 C ATOM 265 O GLU A 21 -4.764 -2.865 0.824 1.00 0.00 O ATOM 266 CB GLU A 21 -7.688 -2.714 2.150 1.00 0.00 C ATOM 267 CG GLU A 21 -9.138 -3.071 2.432 1.00 0.00 C ATOM 268 CD GLU A 21 -9.586 -2.641 3.816 1.00 0.00 C ATOM 269 OE1 GLU A 21 -9.242 -3.336 4.794 1.00 0.00 O ATOM 270 OE2 GLU A 21 -10.281 -1.608 3.919 1.00 0.00 O ATOM 0 H GLU A 21 -5.879 -4.568 2.694 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.740 -4.039 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.134 -2.712 3.089 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.643 -1.701 1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.776 -2.600 1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.270 -4.148 2.330 1.00 0.00 H new ATOM 277 N ASP A 22 -6.294 -2.356 -0.745 1.00 0.00 N ATOM 278 CA ASP A 22 -5.355 -1.616 -1.578 1.00 0.00 C ATOM 279 C ASP A 22 -4.906 -0.334 -0.884 1.00 0.00 C ATOM 280 O ASP A 22 -3.734 0.040 -0.947 1.00 0.00 O ATOM 281 CB ASP A 22 -5.991 -1.283 -2.929 1.00 0.00 C ATOM 282 CG ASP A 22 -6.465 -2.520 -3.666 1.00 0.00 C ATOM 283 OD1 ASP A 22 -6.739 -3.539 -2.999 1.00 0.00 O ATOM 284 OD2 ASP A 22 -6.561 -2.469 -4.910 1.00 0.00 O ATOM 0 H ASP A 22 -7.244 -2.395 -1.114 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.480 -2.245 -1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -6.835 -0.610 -2.774 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.268 -0.750 -3.546 1.00 0.00 H new ATOM 289 N ARG A 23 -5.845 0.336 -0.224 1.00 0.00 N ATOM 290 CA ARG A 23 -5.546 1.577 0.481 1.00 0.00 C ATOM 291 C ARG A 23 -4.458 1.360 1.528 1.00 0.00 C ATOM 292 O ARG A 23 -3.583 2.206 1.714 1.00 0.00 O ATOM 293 CB ARG A 23 -6.808 2.126 1.148 1.00 0.00 C ATOM 294 CG ARG A 23 -7.294 1.284 2.317 1.00 0.00 C ATOM 295 CD ARG A 23 -8.785 1.470 2.556 1.00 0.00 C ATOM 296 NE ARG A 23 -9.584 0.514 1.795 1.00 0.00 N ATOM 297 CZ ARG A 23 -10.893 0.355 1.960 1.00 0.00 C ATOM 298 NH1 ARG A 23 -11.546 1.086 2.853 1.00 0.00 N ATOM 299 NH2 ARG A 23 -11.551 -0.536 1.229 1.00 0.00 N ATOM 0 H ARG A 23 -6.819 0.040 -0.163 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.184 2.301 -0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.612 3.140 1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.602 2.193 0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.084 0.232 2.121 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.743 1.557 3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.999 1.356 3.619 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.073 2.484 2.280 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.112 -0.063 1.099 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.044 1.773 3.416 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.551 0.962 2.977 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.052 -1.099 0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.556 -0.658 1.356 1.00 0.00 H new ATOM 313 N LEU A 24 -4.518 0.221 2.208 1.00 0.00 N ATOM 314 CA LEU A 24 -3.538 -0.108 3.237 1.00 0.00 C ATOM 315 C LEU A 24 -2.142 -0.244 2.637 1.00 0.00 C ATOM 316 O LEU A 24 -1.217 0.469 3.025 1.00 0.00 O ATOM 317 CB LEU A 24 -3.929 -1.407 3.946 1.00 0.00 C ATOM 318 CG LEU A 24 -5.273 -1.395 4.674 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.637 -2.795 5.145 1.00 0.00 C ATOM 320 CD2 LEU A 24 -5.235 -0.429 5.849 1.00 0.00 C ATOM 0 H LEU A 24 -5.235 -0.490 2.066 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.524 0.705 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.945 -2.209 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.150 -1.653 4.667 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.039 -1.057 3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.597 -2.767 5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.706 -3.462 4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.869 -3.161 5.827 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.200 -0.434 6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.457 -0.737 6.548 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.020 0.576 5.487 1.00 0.00 H new ATOM 332 N ILE A 25 -1.999 -1.162 1.687 1.00 0.00 N ATOM 333 CA ILE A 25 -0.718 -1.388 1.030 1.00 0.00 C ATOM 334 C ILE A 25 -0.182 -0.101 0.413 1.00 0.00 C ATOM 335 O ILE A 25 1.022 0.160 0.438 1.00 0.00 O ATOM 336 CB ILE A 25 -0.829 -2.463 -0.067 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.520 -2.653 -0.764 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.903 -2.081 -1.075 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.423 -3.647 -0.070 1.00 0.00 C ATOM 0 H ILE A 25 -2.755 -1.761 1.355 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.027 -1.735 1.798 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.113 -3.407 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.347 -2.984 -1.788 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.029 -1.691 -0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.970 -2.850 -1.844 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.863 -1.991 -0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.646 -1.128 -1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.361 -3.731 -0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.626 -3.307 0.946 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.934 -4.621 -0.036 1.00 0.00 H new ATOM 351 N LYS A 26 -1.083 0.704 -0.141 1.00 0.00 N ATOM 352 CA LYS A 26 -0.703 1.967 -0.763 1.00 0.00 C ATOM 353 C LYS A 26 -0.069 2.907 0.258 1.00 0.00 C ATOM 354 O LYS A 26 1.095 3.284 0.129 1.00 0.00 O ATOM 355 CB LYS A 26 -1.925 2.634 -1.397 1.00 0.00 C ATOM 356 CG LYS A 26 -2.237 2.128 -2.795 1.00 0.00 C ATOM 357 CD LYS A 26 -3.138 3.092 -3.549 1.00 0.00 C ATOM 358 CE LYS A 26 -3.647 2.481 -4.845 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.552 1.325 -4.595 1.00 0.00 N ATOM 0 H LYS A 26 -2.083 0.504 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 26 0.031 1.755 -1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.792 2.468 -0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.761 3.711 -1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.308 1.989 -3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.719 1.153 -2.731 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.984 3.369 -2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.590 4.008 -3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.177 3.240 -5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.801 2.156 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.060 0.441 -4.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.825 1.308 -3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.404 1.418 -5.184 1.00 0.00 H new ATOM 373 N SER A 27 -0.843 3.279 1.272 1.00 0.00 N ATOM 374 CA SER A 27 -0.358 4.177 2.314 1.00 0.00 C ATOM 375 C SER A 27 0.867 3.591 3.009 1.00 0.00 C ATOM 376 O SER A 27 1.828 4.303 3.303 1.00 0.00 O ATOM 377 CB SER A 27 -1.461 4.445 3.340 1.00 0.00 C ATOM 378 OG SER A 27 -1.141 5.562 4.152 1.00 0.00 O ATOM 0 H SER A 27 -1.808 2.973 1.395 1.00 0.00 H new ATOM 0 HA SER A 27 -0.072 5.118 1.844 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.405 4.624 2.825 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.601 3.564 3.966 1.00 0.00 H new ATOM 0 HG SER A 27 -1.862 5.714 4.798 1.00 0.00 H new ATOM 384 N HIS A 28 0.826 2.288 3.269 1.00 0.00 N ATOM 385 CA HIS A 28 1.932 1.605 3.929 1.00 0.00 C ATOM 386 C HIS A 28 3.266 2.000 3.303 1.00 0.00 C ATOM 387 O HIS A 28 4.203 2.384 4.005 1.00 0.00 O ATOM 388 CB HIS A 28 1.746 0.090 3.846 1.00 0.00 C ATOM 389 CG HIS A 28 3.033 -0.675 3.883 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.525 -1.267 5.027 1.00 0.00 N ATOM 391 CD2 HIS A 28 3.931 -0.945 2.906 1.00 0.00 C ATOM 392 CE1 HIS A 28 4.670 -1.866 4.754 1.00 0.00 C ATOM 393 NE2 HIS A 28 4.939 -1.686 3.473 1.00 0.00 N ATOM 0 H HIS A 28 0.039 1.684 3.033 1.00 0.00 H new ATOM 0 HA HIS A 28 1.939 1.906 4.977 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.115 -0.236 4.673 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.215 -0.153 2.925 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.075 -1.246 5.942 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.867 -0.635 1.873 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.282 -2.410 5.458 1.00 0.00 H new ATOM 401 N ILE A 29 3.345 1.904 1.980 1.00 0.00 N ATOM 402 CA ILE A 29 4.564 2.252 1.261 1.00 0.00 C ATOM 403 C ILE A 29 4.938 3.713 1.487 1.00 0.00 C ATOM 404 O ILE A 29 6.115 4.052 1.612 1.00 0.00 O ATOM 405 CB ILE A 29 4.417 1.999 -0.251 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.109 0.524 -0.517 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.681 2.422 -0.985 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.723 0.236 -1.951 1.00 0.00 C ATOM 0 H ILE A 29 2.579 1.588 1.385 1.00 0.00 H new ATOM 0 HA ILE A 29 5.355 1.613 1.653 1.00 0.00 H new ATOM 0 HB ILE A 29 3.586 2.597 -0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.983 -0.074 -0.257 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.299 0.206 0.140 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.561 2.237 -2.052 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.860 3.484 -0.819 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.529 1.848 -0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.519 -0.829 -2.066 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.831 0.807 -2.209 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.541 0.522 -2.612 1.00 0.00 H new ATOM 420 N LYS A 30 3.928 4.574 1.541 1.00 0.00 N ATOM 421 CA LYS A 30 4.148 6.000 1.755 1.00 0.00 C ATOM 422 C LYS A 30 4.721 6.258 3.145 1.00 0.00 C ATOM 423 O LYS A 30 5.745 6.927 3.292 1.00 0.00 O ATOM 424 CB LYS A 30 2.838 6.771 1.581 1.00 0.00 C ATOM 425 CG LYS A 30 3.036 8.223 1.180 1.00 0.00 C ATOM 426 CD LYS A 30 1.834 8.761 0.422 1.00 0.00 C ATOM 427 CE LYS A 30 1.676 10.261 0.619 1.00 0.00 C ATOM 428 NZ LYS A 30 2.639 11.034 -0.213 1.00 0.00 N ATOM 0 H LYS A 30 2.948 4.309 1.439 1.00 0.00 H new ATOM 0 HA LYS A 30 4.868 6.347 1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.231 6.273 0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.277 6.734 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.206 8.828 2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.928 8.312 0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.945 8.542 -0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.932 8.252 0.760 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.658 10.556 0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.825 10.507 1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.499 12.052 -0.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.611 10.772 0.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.480 10.819 -1.218 1.00 0.00 H new ATOM 442 N THR A 31 4.055 5.724 4.164 1.00 0.00 N ATOM 443 CA THR A 31 4.499 5.897 5.542 1.00 0.00 C ATOM 444 C THR A 31 5.720 5.035 5.838 1.00 0.00 C ATOM 445 O THR A 31 6.784 5.547 6.183 1.00 0.00 O ATOM 446 CB THR A 31 3.380 5.543 6.540 1.00 0.00 C ATOM 447 OG1 THR A 31 2.171 6.220 6.181 1.00 0.00 O ATOM 448 CG2 THR A 31 3.780 5.925 7.957 1.00 0.00 C ATOM 0 H THR A 31 3.206 5.168 4.061 1.00 0.00 H new ATOM 0 HA THR A 31 4.763 6.948 5.660 1.00 0.00 H new ATOM 0 HB THR A 31 3.217 4.466 6.503 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.464 5.988 6.819 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.975 5.666 8.645 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.685 5.386 8.238 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.967 6.998 8.005 1.00 0.00 H new ATOM 456 N ASN A 32 5.560 3.722 5.702 1.00 0.00 N ATOM 457 CA ASN A 32 6.652 2.789 5.955 1.00 0.00 C ATOM 458 C ASN A 32 7.869 3.130 5.102 1.00 0.00 C ATOM 459 O ASN A 32 8.990 3.214 5.605 1.00 0.00 O ATOM 460 CB ASN A 32 6.201 1.355 5.669 1.00 0.00 C ATOM 461 CG ASN A 32 4.955 0.975 6.446 1.00 0.00 C ATOM 462 OD1 ASN A 32 3.878 1.530 6.224 1.00 0.00 O ATOM 463 ND2 ASN A 32 5.096 0.025 7.363 1.00 0.00 N ATOM 0 H ASN A 32 4.685 3.281 5.418 1.00 0.00 H new ATOM 0 HA ASN A 32 6.932 2.873 7.005 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.009 1.244 4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.007 0.666 5.921 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.293 -0.272 7.917 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.007 -0.408 7.513 1.00 0.00 H new ATOM 470 N HIS A 33 7.641 3.327 3.807 1.00 0.00 N ATOM 471 CA HIS A 33 8.720 3.661 2.883 1.00 0.00 C ATOM 472 C HIS A 33 8.574 5.092 2.373 1.00 0.00 C ATOM 473 O HIS A 33 8.110 5.334 1.258 1.00 0.00 O ATOM 474 CB HIS A 33 8.731 2.686 1.706 1.00 0.00 C ATOM 475 CG HIS A 33 8.571 1.253 2.113 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.342 0.658 3.090 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.722 0.297 1.671 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.974 -0.603 3.230 1.00 0.00 C ATOM 479 NE2 HIS A 33 7.993 -0.848 2.380 1.00 0.00 N ATOM 0 H HIS A 33 6.720 3.261 3.374 1.00 0.00 H new ATOM 0 HA HIS A 33 9.665 3.580 3.421 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.929 2.951 1.018 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.668 2.798 1.161 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.081 1.119 3.621 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.971 0.412 0.904 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.402 -1.313 3.922 1.00 0.00 H new ATOM 487 N PRO A 34 8.977 6.062 3.206 1.00 0.00 N ATOM 488 CA PRO A 34 8.901 7.485 2.860 1.00 0.00 C ATOM 489 C PRO A 34 9.896 7.871 1.771 1.00 0.00 C ATOM 490 O PRO A 34 9.528 8.486 0.772 1.00 0.00 O ATOM 491 CB PRO A 34 9.247 8.188 4.175 1.00 0.00 C ATOM 492 CG PRO A 34 10.070 7.200 4.928 1.00 0.00 C ATOM 493 CD PRO A 34 9.540 5.845 4.549 1.00 0.00 C ATOM 0 HA PRO A 34 7.924 7.756 2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.800 9.110 3.997 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.347 8.457 4.728 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.125 7.293 4.669 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.990 7.364 6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.330 5.094 4.537 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.782 5.499 5.252 1.00 0.00 H new ATOM 501 N GLU A 35 11.159 7.504 1.972 1.00 0.00 N ATOM 502 CA GLU A 35 12.206 7.814 1.007 1.00 0.00 C ATOM 503 C GLU A 35 12.721 6.543 0.337 1.00 0.00 C ATOM 504 O GLU A 35 13.049 6.542 -0.850 1.00 0.00 O ATOM 505 CB GLU A 35 13.362 8.546 1.691 1.00 0.00 C ATOM 506 CG GLU A 35 14.116 7.690 2.695 1.00 0.00 C ATOM 507 CD GLU A 35 15.417 8.326 3.143 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.487 9.573 3.180 1.00 0.00 O ATOM 509 OE2 GLU A 35 16.366 7.577 3.458 1.00 0.00 O ATOM 0 H GLU A 35 11.480 6.992 2.794 1.00 0.00 H new ATOM 0 HA GLU A 35 11.778 8.461 0.242 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.059 8.898 0.930 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.972 9.428 2.199 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.483 7.515 3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.326 6.716 2.252 1.00 0.00 H new